#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212333.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212333_Fobs
loop_
_publ_author_name
'Chen, Hai-Xiang'
'Tu, Bing'
'Shu, Zhan'
'Ma, Xing-J\"u'
'Jin, Zhi-Min'
_publ_section_title
;
 7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-3,7-dihydro-1<i>H</i>-purine-2,6-dione
;
_journal_coeditor_code           RN2017
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o726
_journal_page_last               o727
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.063
_cell_angle_gamma                90.000
_cell_length_a                   4.9163
_cell_length_b                   20.7531
_cell_length_c                   11.7719
_exptl_crystal_F_000             560.00
_reflns_d_resolution_high        0.8365
_[local]_cod_data_source_file    rn2017Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' j81m in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            168.43
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
1 0 0 12019.58 11028.49 485.16 o
2 0 0 544.12 438.66 20.89 o
3 0 0 175.03 158.84 9.55 o
4 0 0 34.42 30.22 4.92 o
5 0 0 30.57 34.69 4.48 o
1 1 0 30.41 19.66 1.67 o
2 1 0 397.25 440.23 14.84 o
3 1 0 2.03 0.18 1.30 o
4 1 0 57.59 68.73 5.72 o
5 1 0 21.42 34.69 3.26 o
0 2 0 457.57 418.73 13.92 o
1 2 0 1511.53 1586.46 38.37 o
2 2 0 1095.08 1146.71 36.64 o
3 2 0 6.71 9.78 5.32 o
4 2 0 30.35 37.51 3.12 o
5 2 0 34.48 33.73 4.25 o
1 3 0 661.19 680.92 21.76 o
2 3 0 1436.50 1524.40 48.33 o
3 3 0 20.68 18.81 2.72 o
4 3 0 58.85 50.49 3.59 o
5 3 0 13.28 19.25 3.22 o
0 4 0 16849.48 15493.22 390.34 o
1 4 0 1750.13 1884.29 41.55 o
2 4 0 0.11 1.21 0.86 o
3 4 0 11.43 23.80 2.31 o
4 4 0 0.36 1.17 1.73 o
5 4 0 10.74 14.05 3.05 o
1 5 0 4052.63 4097.30 89.57 o
2 5 0 166.24 155.88 4.71 o
3 5 0 27.51 32.86 2.50 o
4 5 0 91.83 90.15 4.63 o
5 5 0 266.59 296.23 10.95 o
0 6 0 563.54 616.99 16.09 o
1 6 0 4534.78 4863.86 106.25 o
2 6 0 401.88 458.44 10.59 o
3 6 0 0.06 0.60 1.29 o
4 6 0 27.65 23.80 3.76 o
5 6 0 23.33 26.12 3.58 o
1 7 0 1446.07 1507.98 33.54 o
2 7 0 2413.06 2365.21 50.40 o
3 7 0 0.22 -1.08 1.24 o
4 7 0 22.87 27.07 5.76 o
5 7 0 2.61 5.79 2.51 o
0 8 0 759.61 801.93 20.87 o
1 8 0 0.22 2.40 0.86 o
2 8 0 639.86 643.78 17.53 o
3 8 0 102.86 102.54 5.17 o
4 8 0 106.32 114.59 11.90 o
5 8 0 1.48 3.14 3.02 o
1 9 0 259.17 272.22 6.21 o
2 9 0 719.37 727.42 19.67 o
3 9 0 9.49 10.36 2.61 o
4 9 0 45.68 51.43 7.87 o
5 9 0 54.01 49.55 4.38 o
0 10 0 713.53 744.05 19.63 o
1 10 0 479.22 471.79 10.18 o
2 10 0 687.33 697.03 18.98 o
3 10 0 0.09 4.55 2.68 o
4 10 0 44.34 35.98 4.60 o
5 10 0 19.27 23.15 4.51 o
1 11 0 62.20 62.80 2.26 o
2 11 0 144.07 113.68 3.90 o
3 11 0 483.20 481.63 17.84 o
4 11 0 0.10 2.48 4.04 o
5 11 0 21.22 36.34 5.31 o
0 12 0 207.88 202.84 6.27 o
1 12 0 4.92 10.63 1.37 o
2 12 0 0.06 1.87 1.07 o
3 12 0 419.62 348.65 13.78 o
4 12 0 25.49 36.45 7.21 o
5 12 0 5.63 11.92 6.15 o
1 13 0 37.10 30.28 1.74 o
2 13 0 108.34 100.96 4.88 o
3 13 0 319.55 322.44 13.13 o
4 13 0 0.23 -1.66 2.27 o
0 14 0 58.10 60.76 8.30 o
1 14 0 44.46 42.59 2.64 o
2 14 0 65.99 55.00 3.13 o
3 14 0 0.01 1.14 2.20 o
4 14 0 0.63 2.76 3.32 o
1 15 0 177.62 160.85 5.20 o
2 15 0 88.64 85.17 5.71 o
3 15 0 129.96 126.77 7.18 o
4 15 0 8.27 13.28 3.39 o
0 16 0 10.67 9.78 2.25 o
1 16 0 44.53 43.12 2.65 o
2 16 0 64.19 64.00 4.37 o
3 16 0 2.42 2.31 3.39 o
4 16 0 14.45 10.28 4.18 o
1 17 0 6.76 10.20 2.29 o
2 17 0 83.40 78.58 4.94 o
3 17 0 0.92 2.51 2.62 o
4 17 0 0.40 2.97 3.72 o
0 18 0 2.97 2.87 1.84 o
1 18 0 116.00 115.34 8.10 o
2 18 0 46.75 45.19 3.98 o
3 18 0 9.12 11.60 3.18 o
4 18 0 0.23 -2.06 4.30 o
1 19 0 255.39 238.73 8.87 o
2 19 0 49.71 53.20 5.74 o
3 19 0 0.80 -0.44 2.33 o
0 20 0 227.92 226.72 15.22 o
1 20 0 121.16 100.23 5.75 o
2 20 0 0.89 5.01 2.49 o
3 20 0 1.34 5.83 3.20 o
1 21 0 24.74 35.09 5.45 o
2 21 0 38.54 37.30 4.01 o
3 21 0 30.95 33.58 6.14 o
0 22 0 0.04 1.72 4.53 o
1 22 0 38.23 42.73 4.17 o
2 22 0 0.79 3.91 2.66 o
1 23 0 35.49 41.63 5.54 o
2 23 0 3.23 2.57 2.58 o
0 24 0 169.02 184.22 14.53 o
1 24 0 11.75 9.25 4.11 o
-5 1 1 0.51 2.39 3.18 o
-4 1 1 217.13 197.30 8.81 o
-3 1 1 701.88 744.98 25.03 o
-2 1 1 285.95 332.08 11.66 o
-1 1 1 124.38 149.71 4.22 o
0 1 1 1932.78 2050.42 40.06 o
1 1 1 2816.22 2713.76 59.26 o
2 1 1 120.28 120.71 5.36 o
3 1 1 95.94 122.11 4.10 o
4 1 1 21.99 28.70 2.50 o
5 1 1 5.04 9.85 2.81 o
-5 2 1 3.88 4.35 2.14 o
-4 2 1 27.69 28.09 3.40 o
-3 2 1 6.93 13.28 2.20 o
-2 2 1 543.26 613.77 20.38 o
-1 2 1 287.52 350.65 11.79 o
0 2 1 1367.85 1519.93 27.14 o
1 2 1 177.30 234.60 5.64 o
2 2 1 779.70 680.45 18.15 o
3 2 1 136.00 132.41 4.34 o
4 2 1 0.78 2.15 1.57 o
5 2 1 14.31 18.64 3.14 o
-5 3 1 0.28 1.41 3.11 o
-4 3 1 21.79 21.06 3.21 o
-3 3 1 79.59 55.24 3.75 o
-2 3 1 145.71 155.82 4.80 o
-1 3 1 10936.71 10693.96 330.93 o
0 3 1 154.20 205.67 4.37 o
1 3 1 21890.29 20319.38 442.79 o
2 3 1 152.97 155.36 5.05 o
3 3 1 4.76 8.79 1.60 o
4 3 1 3.20 2.70 1.54 o
5 3 1 65.76 57.24 4.68 o
-5 4 1 40.56 40.35 8.80 o
-4 4 1 92.72 98.25 5.67 o
-3 4 1 4.71 1.94 1.90 o
-2 4 1 88.95 121.10 3.99 o
-1 4 1 1122.63 1182.28 53.10 o
0 4 1 6190.41 6468.88 125.92 o
1 4 1 28367.08 27049.65 567.36 o
2 4 1 751.19 741.77 19.75 o
3 4 1 2.82 0.57 1.38 o
4 4 1 38.68 49.65 4.13 o
5 4 1 21.22 24.43 3.40 o
-5 5 1 2.25 3.99 3.11 o
-4 5 1 37.81 37.88 3.82 o
-3 5 1 880.60 987.55 32.68 o
-2 5 1 761.63 762.24 19.36 o
-1 5 1 93.18 79.65 3.56 o
0 5 1 286.40 208.35 4.56 o
1 5 1 3801.89 3883.91 84.95 o
2 5 1 603.36 650.29 17.52 o
3 5 1 264.99 262.16 8.29 o
4 5 1 155.31 156.56 6.60 o
5 5 1 2.77 4.81 2.62 o
-5 6 1 90.33 85.85 6.75 o
-4 6 1 129.89 123.12 9.89 o
-3 6 1 279.51 264.98 12.72 o
-2 6 1 1.60 1.55 1.19 o
-1 6 1 2386.22 2466.64 54.32 o
0 6 1 775.49 820.75 16.51 o
1 6 1 373.72 441.25 10.35 o
2 6 1 121.89 101.07 3.76 o
3 6 1 30.43 33.18 2.44 o
4 6 1 4.53 1.66 1.97 o
5 6 1 4.68 14.11 3.31 o
-5 7 1 10.67 11.19 3.72 o
-4 7 1 44.97 45.54 4.65 o
-3 7 1 0.01 -0.14 1.85 o
-2 7 1 91.67 79.67 4.01 o
-1 7 1 1.44 1.09 0.86 o
0 7 1 10.14 10.05 0.82 o
1 7 1 1796.60 1842.14 40.82 o
2 7 1 3.01 5.73 1.05 o
3 7 1 211.17 210.55 9.11 o
4 7 1 17.36 17.74 2.70 o
5 7 1 0.92 5.99 2.61 o
-5 8 1 0.38 0.03 3.13 o
-4 8 1 268.13 255.04 11.29 o
-3 8 1 280.48 249.98 12.12 o
-2 8 1 8.11 10.52 2.78 o
-1 8 1 4.37 3.81 0.64 o
0 8 1 362.72 399.30 8.49 o
1 8 1 261.59 266.70 6.68 o
2 8 1 1085.93 1141.35 24.84 o
3 8 1 0.46 0.78 3.97 o
4 8 1 291.73 297.02 10.24 o
5 8 1 0.90 6.97 3.18 o
-5 9 1 3.71 11.99 3.41 o
-4 9 1 138.60 125.00 11.08 o
-3 9 1 1.02 2.66 1.23 o
-2 9 1 247.94 222.99 7.05 o
-1 9 1 3.41 4.97 0.97 o
0 9 1 365.76 377.29 8.13 o
1 9 1 431.52 444.46 10.67 o
2 9 1 1965.67 2040.36 43.64 o
3 9 1 515.23 504.32 18.41 o
4 9 1 246.74 256.88 9.23 o
5 9 1 5.27 9.64 2.87 o
-5 10 1 13.08 10.72 3.77 o
-4 10 1 46.66 44.19 4.75 o
-3 10 1 2.44 5.52 2.01 o
-2 10 1 12.55 12.19 2.51 o
-1 10 1 17.29 14.19 1.00 o
0 10 1 452.78 459.50 8.85 o
1 10 1 35.56 48.68 2.28 o
2 10 1 1039.91 990.19 26.27 o
3 10 1 23.86 29.10 3.65 o
4 10 1 26.47 22.04 2.96 o
5 10 1 1.78 4.73 3.30 o
-5 11 1 9.80 19.09 3.99 o
-4 11 1 1.90 1.55 2.70 o
-3 11 1 51.23 50.55 4.36 o
-2 11 1 3.60 3.60 1.14 o
-1 11 1 180.55 141.16 3.78 o
0 11 1 457.57 458.11 9.89 o
1 11 1 64.40 63.46 3.84 o
2 11 1 686.63 695.29 39.90 o
3 11 1 909.77 904.66 30.91 o
4 11 1 5.66 9.45 3.24 o
5 11 1 4.18 5.27 3.74 o
-5 12 1 1.37 12.04 3.93 o
-4 12 1 77.16 88.35 6.56 o
-3 12 1 2.10 -0.99 2.17 o
-2 12 1 15.42 17.31 1.95 o
-1 12 1 281.51 288.75 7.18 o
0 12 1 30.14 28.68 1.72 o
1 12 1 263.18 277.60 6.57 o
2 12 1 265.33 258.56 8.70 o
3 12 1 0.54 1.62 2.33 o
4 12 1 2.21 3.75 2.76 o
5 12 1 21.05 31.57 4.92 o
-4 13 1 0.13 2.06 3.24 o
-3 13 1 7.37 5.67 4.14 o
-2 13 1 0.00 0.04 0.97 o
-1 13 1 14.26 9.74 0.96 o
0 13 1 288.82 276.94 6.52 o
1 13 1 0.13 2.00 0.83 o
2 13 1 0.08 5.43 1.73 o
3 13 1 343.58 311.19 12.83 o
4 13 1 1.12 2.09 2.71 o
-4 14 1 2.39 1.37 2.66 o
-3 14 1 120.24 133.40 8.75 o
-2 14 1 193.19 188.58 5.25 o
-1 14 1 0.45 1.78 1.07 o
0 14 1 28.90 38.82 2.93 o
1 14 1 110.42 97.74 3.68 o
2 14 1 0.01 1.55 1.36 o
3 14 1 116.69 116.24 6.86 o
4 14 1 44.93 46.37 5.17 o
-4 15 1 20.03 24.98 4.14 o
-3 15 1 31.60 41.05 4.43 o
-2 15 1 297.24 266.30 9.43 o
-1 15 1 2.23 2.93 1.12 o
0 15 1 6.61 8.73 1.36 o
1 15 1 30.02 37.04 3.83 o
2 15 1 426.26 387.14 12.47 o
3 15 1 232.10 213.13 9.81 o
4 15 1 21.73 20.95 4.09 o
-4 16 1 9.75 10.19 5.11 o
-3 16 1 21.69 23.90 4.07 o
-2 16 1 328.77 330.96 14.06 o
-1 16 1 1.06 4.05 1.39 o
0 16 1 1.69 1.93 1.24 o
1 16 1 274.90 279.96 9.54 o
2 16 1 414.21 426.32 15.79 o
3 16 1 4.27 6.51 2.82 o
4 16 1 3.25 2.57 3.69 o
-4 17 1 1.01 1.81 3.75 o
-3 17 1 0.43 1.00 3.65 o
-2 17 1 151.97 135.32 9.74 o
-1 17 1 185.15 192.83 8.36 o
0 17 1 29.32 29.89 2.32 o
1 17 1 20.79 20.38 2.67 o
2 17 1 97.57 91.37 5.44 o
3 17 1 30.95 41.63 4.84 o
4 17 1 29.48 28.91 6.55 o
-4 18 1 1.53 3.21 3.76 o
-3 18 1 1.89 2.79 2.48 o
-2 18 1 137.36 120.93 7.65 o
-1 18 1 40.64 42.72 8.06 o
0 18 1 11.67 15.66 2.02 o
1 18 1 22.21 30.43 3.89 o
2 18 1 23.80 21.79 3.17 o
3 18 1 16.30 14.68 4.68 o
4 18 1 2.62 7.14 4.97 o
-3 19 1 2.12 6.28 3.54 o
-2 19 1 24.37 26.40 3.46 o
-1 19 1 7.98 3.88 2.06 o
0 19 1 19.90 23.00 2.85 o
1 19 1 51.49 63.58 5.09 o
2 19 1 39.56 40.36 4.13 o
3 19 1 2.91 5.87 2.82 o
-3 20 1 5.93 8.80 3.29 o
-2 20 1 33.65 39.52 8.59 o
-1 20 1 69.03 59.49 9.24 o
0 20 1 10.35 18.59 4.09 o
1 20 1 65.52 66.23 5.77 o
2 20 1 26.19 33.99 5.20 o
3 20 1 4.11 8.19 3.49 o
-3 21 1 11.65 19.02 6.61 o
-2 21 1 0.53 4.22 2.58 o
-1 21 1 116.02 116.24 6.92 o
0 21 1 5.03 11.48 2.47 o
1 21 1 24.51 19.35 3.18 o
2 21 1 2.70 5.16 2.25 o
3 21 1 11.58 16.13 4.25 o
-2 22 1 12.08 9.59 3.77 o
-1 22 1 48.97 48.06 5.51 o
0 22 1 105.11 104.32 7.60 o
1 22 1 2.09 9.83 2.64 o
2 22 1 6.22 10.58 3.12 o
-2 23 1 3.63 7.68 2.70 o
-1 23 1 1.08 5.58 5.57 o
0 23 1 38.94 30.43 4.66 o
1 23 1 13.70 17.25 3.15 o
2 23 1 3.76 4.28 2.96 o
-1 24 1 0.48 2.55 5.43 o
0 24 1 10.96 12.91 3.82 o
1 24 1 3.50 4.73 2.75 o
-5 0 2 2.44 3.00 3.69 o
-4 0 2 5.31 9.78 4.00 o
-3 0 2 9.33 8.25 2.94 o
-2 0 2 1032.10 940.01 43.33 o
-1 0 2 398.70 351.22 11.01 o
0 0 2 6264.87 6460.10 198.90 o
1 0 2 1101.44 976.45 30.70 o
2 0 2 458.15 409.36 13.96 o
3 0 2 105.78 116.22 8.40 o
4 0 2 29.21 25.73 6.50 o
5 0 2 99.95 99.68 10.61 o
-5 1 2 3.02 5.27 3.87 o
-4 1 2 2.71 1.94 2.24 o
-3 1 2 858.30 826.06 27.78 o
-2 1 2 7.31 3.58 1.30 o
-1 1 2 3.16 1.26 1.28 o
0 1 2 309.42 322.48 7.37 o
1 1 2 804.64 812.50 18.15 o
2 1 2 339.07 287.48 7.22 o
3 1 2 1.25 0.91 1.06 o
4 1 2 7.68 10.15 1.84 o
5 1 2 53.38 52.90 5.77 o
-5 2 2 0.01 -1.92 2.52 o
-4 2 2 117.65 119.69 6.59 o
-3 2 2 2.76 1.42 2.32 o
-2 2 2 96.19 117.38 4.05 o
-1 2 2 316.51 340.68 9.43 o
0 2 2 1706.70 1690.74 33.09 o
1 2 2 19.58 41.72 1.52 o
2 2 2 57.17 52.06 2.06 o
3 2 2 6.76 13.19 3.33 o
4 2 2 29.06 26.03 2.43 o
5 2 2 17.86 22.82 4.25 o
-5 3 2 28.33 30.50 4.34 o
-4 3 2 50.89 55.29 4.44 o
-3 3 2 304.00 320.75 12.22 o
-2 3 2 101.25 107.60 5.45 o
-1 3 2 337.76 268.76 7.64 o
0 3 2 563.44 579.86 11.68 o
1 3 2 569.34 564.97 12.79 o
2 3 2 48.43 38.40 2.86 o
3 3 2 31.23 21.41 1.76 o
4 3 2 70.29 79.17 4.59 o
5 3 2 5.65 4.79 2.61 o
-5 4 2 0.86 -1.13 2.50 o
-4 4 2 19.11 27.43 3.51 o
-3 4 2 84.66 63.64 4.25 o
-2 4 2 2901.12 3141.86 76.42 o
-1 4 2 3284.47 3180.03 69.73 o
0 4 2 239.65 242.08 4.70 o
1 4 2 473.25 469.94 12.56 o
2 4 2 1160.18 1193.07 26.85 o
3 4 2 59.67 52.01 3.82 o
4 4 2 2.69 2.77 2.30 o
5 4 2 57.07 36.82 4.04 o
-5 5 2 5.86 5.36 4.03 o
-4 5 2 8.85 6.08 2.58 o
-3 5 2 3.21 6.48 2.29 o
-2 5 2 293.49 313.98 11.37 o
-1 5 2 116.10 94.23 2.91 o
0 5 2 29.44 37.40 1.35 o
1 5 2 294.54 273.52 7.69 o